2-(2,6-dioxo-1,3-diazinan-1-yl)-N-[2-(2-methoxyphenyl)ethyl]acetamide

• ChemBase编号: 778303
• 分子式: C15H19N3O4
• 平均质量: 305.32906
• 单一同位素质量: 305.1375561
• SMILES: N1(C(=O)NCCC1=O)CC(=O)NCCc1c(OC)cccc1
• Canonical SMILES: COc1ccccc1CCNC(=O)CN1C(=O)CCNC1=O
• InChI: InChI=1S/C15H19N3O4/c1-22-12-5-3-2-4-11(12)6-8-16-13(19)10-18-14(20)7-9-17-15(18)21/h2-5H,6-10H2,1H3,(H,16,19)(H,17,21)
• InChIKey: WLTHMFOSAHVQGZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,6-dioxo-1,3-diazinan-1-yl)-N-[2-(2-methoxyphenyl)ethyl]acetamide
• IUPAC传统名: 2-(2,6-dioxo-1,3-diazinan-1-yl)-N-[2-(2-methoxyphenyl)ethyl]acetamide
• 别名: 2-(2,6-dioxotetrahydropyrimidin-1(2H)-yl)-N-[2-(2-methoxyphenyl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 13.156434
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.23935185
• LogD (pH = 7.4): -0.2393526
• Log P: -0.23935185
• 摩尔折射率: 79.2765 cm^3
• 极化性: 30.539896 Å^3
• 极化表面积: 87.74 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -1.13
• LOG S: -1.77
• 极化表面积: 87.74 Å^2
• 可自由旋转的化学键: 6